2-(3-bromo-5-chlorophenyl)-2-methylpropanal

C10H10BrClO — CID 164562672

IUPAC2-(3-bromo-5-chlorophenyl)-2-methylpropanal
SMILESCC(C)(C=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C10H10BrClO/c1-10(2,6-13)7-3-8(11)5-9(12)4-7/h3-6H,1-2H3
InChIKeyCKNWNRYHFJAJBB-UHFFFAOYSA-N
MW261.55 g/mol
LogP3.58
Rot. Bonds2

About 2-(3-bromo-5-chlorophenyl)-2-methylpropanal

2-(3-bromo-5-chlorophenyl)-2-methylpropanal (PubChem CID 164562672) has the molecular formula C10H10BrClO and a molecular weight of 261.55 g/mol. Its IUPAC name is 2-(3-bromo-5-chlorophenyl)-2-methylpropanal.

Molecular Properties

Compound Name2-(3-bromo-5-chlorophenyl)-2-methylpropanal
PubChem CID164562672
Molecular FormulaC10H10BrClO
Molecular Weight261.55 g/mol
Exact Mass259.96
IUPAC Name2-(3-bromo-5-chlorophenyl)-2-methylpropanal
SMILESCC(C)(C=O)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C10H10BrClO/c1-10(2,6-13)7-3-8(11)5-9(12)4-7/h3-6H,1-2H3
InChIKeyCKNWNRYHFJAJBB-UHFFFAOYSA-N
XLogP3.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.55
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-chlorophenyl)-2-methylpropanal?
The IUPAC name of 2-(3-bromo-5-chlorophenyl)-2-methylpropanal (CID 164562672) is 2-(3-bromo-5-chlorophenyl)-2-methylpropanal.
What is the SMILES notation for 2-(3-bromo-5-chlorophenyl)-2-methylpropanal?
The canonical SMILES for 2-(3-bromo-5-chlorophenyl)-2-methylpropanal is CC(C)(C=O)c1cc(Cl)cc(Br)c1.
What is the InChIKey of 2-(3-bromo-5-chlorophenyl)-2-methylpropanal?
The InChIKey is CKNWNRYHFJAJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClO/c1-10(2,6-13)7-3-8(11)5-9(12)4-7/h3-6H,1-2H3.
What are the key properties of 2-(3-bromo-5-chlorophenyl)-2-methylpropanal?
2-(3-bromo-5-chlorophenyl)-2-methylpropanal has a molecular weight of 261.55 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-chlorophenyl)-2-methylpropanal is sourced from PubChem (CID 164562672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).